ChemSpider 2D Image | 7-Tetradecyn-6,9-diol | C14H26O2

7-Tetradecyn-6,9-diol

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID9474085

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

174064-00-7 [RN]
7-Tetradecin-6,9-diol [German] [ACD/IUPAC Name]
7-Tetradecyn-6,9-diol
7-Tetradecyne-6,9-diol [ACD/Index Name] [ACD/IUPAC Name]
7-Tétradécyne-6,9-diol [French] [ACD/IUPAC Name]
Tetradec-7-yne-6,9-diol
330847-91-1 [RN]
7-Tetradecyne-6,9-diol, (6S,9S)- [ACD/Index Name]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 251.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±6.0 kJ/mol
    Flash Point: 96.8±13.0 °C
    Index of Refraction: 1.481
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 479.07
    ACD/KOC (pH 5.5): 2885.58
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 479.07
    ACD/KOC (pH 7.4): 2885.57
    Polar Surface Area: 40 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 238.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.02
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1741
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6156  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3182  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6558
   Biowin6 (MITI Non-Linear Model):   0.7815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1832
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000736 Pa (5.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0939 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.87
      Log Koc:  1.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.250 (BCF = 177.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3612  hours   (150.5 days)
    Half-Life from Model Lake : 3.953E+004  hours   (1647 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.649           4.66         1000       
   Water     26              208          1000       
   Soil      71.8            416          1000       
   Sediment  1.5             1.87e+003    0          
     Persistence Time: 298 hr

    Click to predict properties on the Chemicalize site


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